Information card for entry 1516661

Structure parameters

• Formula: C18 H21 N O3
• Calculated formula: C18 H21 N O3
• SMILES: O=C1C[C@]2([C@H]3[C@](N([C@@H](C2)c2c3cccc2)C(=O)OC)(C1)C)C.O=C1C[C@@]2([C@@H]3[C@@](N([C@H](C2)c2c3cccc2)C(=O)OC)(C1)C)C
• Title of publication: 1,2-dihydroisoquinolines as templates for cascade reactions to access isoquinoline alkaloid frameworks.
• Authors of publication: Su, Shun; Porco, Jr, John A
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 24
• Pages of publication: 4983 - 4986
• a: 9.6928 ± 0.0003 Å
• b: 10.3932 ± 0.0003 Å
• c: 15.2434 ± 0.0005 Å
• α: 90°
• β: 100.477 ± 0.002°
• γ: 90°
• Cell volume: 1510.01 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No